(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-6-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]hexanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-6-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]hexanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-6-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)hexanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxopropyl]amino]-6-(7,8-dimethyl-2,4-dioxo-10-benzo[g]pteridinyl)-1-oxohexyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)hexanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-6-(2,4-diketo-7,8-dimethyl-benzo[g]pteridin-10-yl)hexanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]glutaric acid Formula: C67H83N13O19 MolecularWeight: 1374.45162

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(C)N

Isomeric SMILES

CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](C)N

InChI

InChI=1S/C67H83N13O19/c1-33(2)27-48(62(93)73-46(66(97)98)23-25-54(86)87)75-63(94)51(32-40-14-20-43(83)21-15-40)77-64(95)50(31-39-12-18-42(82)19-13-39)76-60(91)45(22-24-53(84)85)72-59(90)44(71-58(89)37(6)69-61(92)49(74-57(88)36(5)68)30-38-10-16-41(81)17-11-38)9-7-8-26-80-52-29-35(4)34(3)28-47(52)70-55-56(80)78-67(99)79-65(55)96/h10-21,28-29,33,36-37,44-46,48-51,81-83H,7-9,22-27,30-32,68H2,1-6H3,(H,69,92)(H,71,89)(H,72,90)(H,73,93)(H,74,88)(H,75,94)(H,76,91)(H,77,95)(H,84,85)(H,86,87)(H,97,98)(H,79,96,99)/t36-,37-,44-,45-,46-,48-,49-,50-,51-/m0/s1